(2E)-5-methoxy-2-(thiophen-2-ylmethylidene)-3H-inden-1-one

C15H12O2S — CID 122172780

IUPAC(2E)-5-methoxy-2-(thiophen-2-ylmethylidene)-3H-inden-1-one
SMILESCOc1ccc2c(c1)C/C(=C\c1cccs1)C2=O
InChIInChI=1S/C15H12O2S/c1-17-12-4-5-14-10(8-12)7-11(15(14)16)9-13-3-2-6-18-13/h2-6,8-9H,7H2,1H3/b11-9+
InChIKeyJXYQMCNXEJAULE-PKNBQFBNSA-N
MW256.33 g/mol
LogP3.58
Rot. Bonds2

About (2E)-5-methoxy-2-(thiophen-2-ylmethylidene)-3H-inden-1-one

(2E)-5-methoxy-2-(thiophen-2-ylmethylidene)-3H-inden-1-one (PubChem CID 122172780) has the molecular formula C15H12O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is (2E)-5-methoxy-2-(thiophen-2-ylmethylidene)-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-5-methoxy-2-(thiophen-2-ylmethylidene)-3H-inden-1-one
PubChem CID122172780
Molecular FormulaC15H12O2S
Molecular Weight256.33 g/mol
Exact Mass256.06
IUPAC Name(2E)-5-methoxy-2-(thiophen-2-ylmethylidene)-3H-inden-1-one
SMILESCOc1ccc2c(c1)C/C(=C\c1cccs1)C2=O
InChIInChI=1S/C15H12O2S/c1-17-12-4-5-14-10(8-12)7-11(15(14)16)9-13-3-2-6-18-13/h2-6,8-9H,7H2,1H3/b11-9+
InChIKeyJXYQMCNXEJAULE-PKNBQFBNSA-N
XLogP3.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-5-methoxy-2-(thiophen-2-ylmethylidene)-3H-inden-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-5-methoxy-2-(thiophen-2-ylmethylidene)-3H-inden-1-one?
The IUPAC name of (2E)-5-methoxy-2-(thiophen-2-ylmethylidene)-3H-inden-1-one (CID 122172780) is (2E)-5-methoxy-2-(thiophen-2-ylmethylidene)-3H-inden-1-one.
What is the SMILES notation for (2E)-5-methoxy-2-(thiophen-2-ylmethylidene)-3H-inden-1-one?
The canonical SMILES for (2E)-5-methoxy-2-(thiophen-2-ylmethylidene)-3H-inden-1-one is COc1ccc2c(c1)C/C(=C\c1cccs1)C2=O.
What is the InChIKey of (2E)-5-methoxy-2-(thiophen-2-ylmethylidene)-3H-inden-1-one?
The InChIKey is JXYQMCNXEJAULE-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H12O2S/c1-17-12-4-5-14-10(8-12)7-11(15(14)16)9-13-3-2-6-18-13/h2-6,8-9H,7H2,1H3/b11-9+.
What are the key properties of (2E)-5-methoxy-2-(thiophen-2-ylmethylidene)-3H-inden-1-one?
(2E)-5-methoxy-2-(thiophen-2-ylmethylidene)-3H-inden-1-one has a molecular weight of 256.33 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-methoxy-2-(thiophen-2-ylmethylidene)-3H-inden-1-one is sourced from PubChem (CID 122172780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).